Drug Database
TH

theophylline (Theostat / Theoplus)

✓ Approved

Pierre Fabre S.A. · ADORA1 · Small Molecule

What is theophylline?

theophylline is a small molecule developed by Pierre Fabre S.A.. It is approved for therapeutic indications via oral (po).

Drug Profile

Brand NamesTheostat, Theoplus
CompanyPierre Fabre S.A.
Drug ClassSmall Molecule
Molecular TargetADORA1, ADORA2A
RouteOral (PO)
StatusApproved
Sources: ClinicalTrials.gov, Pierre Fabre S.A.

Mechanism of Action

Molecular Targets

theophylline acts on 2 molecular targets:

ADORA1adenosine A1 receptor (RDC7)
ADORA2Aadenosine A2a receptor (A2aR, RDC8)
Want deeper analysis?Noah AI can explain complex mechanisms and compare to similar drugs.

Therapeutic Indications

theophylline is developed for 1 unique indication across 1 therapeutic area.

Therapeutic AreaConditionPhase
Respiratory, thoracic and mediastinal disordersAsthma✓ Approved

Related Research Articles

PubMedCell reports methods2026-11-10

Proteasomal control of anti-CRISPRs for the regulation of CRISPR-Cas9 activity using Cas9-ACROBAT.

Martin Timothy D TD, Wang Yuhao Y, Watson Emma V EV, Eades Gabriel G et al.

Precise regulation of CRISPR-Cas9 activity is critical to limit off-target effects and improve the safety of genome engineering. To achieve reversible and robust control of Cas9, we developed multiple small-molecule-responsive systems that modulate the stability of the anti-CRISPR protein AcrIIA4. By fusing AcrIIA4 to dTAG, SMASh, or ecDHFR degrons, we enabled ligand-dependent degradation or stabilization of the inhibitor, thereby tightly regulating CRISPR cutting, activation, and interference in human cells. To further eliminate background Cas9 activity, we engineered a theophylline-responsive riboswitch into the sgRNA scaffold to block Cas9-sgRNA assembly until ligand addition. Combining riboswitch sgRNAs with degron-controlled AcrIIA4 produced the Cas9-ACROBAT platform, which provided near-complete suppression of CRISPR leakiness, while maintaining potent induction of genome editing and transcriptional modulation, including regulation of endogenous targets such as PLK1, CDKN1A, and CCND1. Cas9-ACROBAT offers a versatile, modular strategy for precise, small-molecule control of CRISPR systems.

PMID 43008730
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PubMedInternational journal of pharmaceutics2026-10-31

Evaluating near-infrared spectroscopy and multivariate modelling for predicting dissolution profiles of 3D printed extended-release tablets.

Jørgensen Anna Kirstine AK, Parhizkar Maryam M, Goyanes Alvaro A, Basit Abdul W AW

Non-destructive quality control strategies are essential to enable production of personalised printlets (3D printed tablets). The prediction of dissolution behaviour from printlet-specific data, such as spectroscopic measurements, remains underexplored. In this study, we demonstrate the use of multimodal data consisting of printlet near-infrared (NIR) spectra, timepoint and geometric (surface area-to-volume ratio; SA/V) information, to predict in vitro dissolution profiles of dose-personalised, extended-release (ER) printlets manufactured by fused deposition modelling. Printlets varying in theophylline, hydroxypropyl cellulose (HPC), and D-mannitol were produced in three distinct volumes and SA/Vs for training and three distinct volumes of equal SA/V for testing. Partial least squares (PLS) and Random Forest (RF) regression were investigated through prediction of single or multiple dependent release variables. RF models using a single response variable with features Min-Max scaled outperformed multi-response RF and PLS approaches. Further feature reduction based on spectral variance enhanced the predictive capability, with retraining using the 10 most informative features achieving good predictive performance (R2train= 0.994, RMSEtrain = 1.80%, RMSEtest = 2.75%). Time and SA/V were the most influential predictors, while the retained NIR wavelengths, corresponding to characteristic vibrations from theophylline and HPC, offered model fine-tuning. The predicted dissolution profiles were equivalent to experimentally determined profiles for all test printlets, based on f1 and f2 similarity criteria. These results support the use of NIR spectroscopy with geometric parameters through multivariate modelling as a non-destructive approach for predicting drug release from 3D printed ER tablets to advance quality assurance for personalised pharmaceutical manufacturing.

PMID 42966455
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PubMedMolecules (Basel, Switzerland)2026-10-27

Electronic Properties of Common Psychostimulants in Aqueous Environments.

Boča Roman R, Vranovičová Beáta B, Štofko Juraj J, Rajnák Cyril C

We employed advanced quantum chemical methods to investigate the electronic properties of five widely consumed psychostimulants: nicotine, cotinine, caffeine, theophylline, and theobromine. Molecular geometries were optimized in an aqueous environment using density functional theory (DFT) with the B3LYP exchange-correlation functional and an extensive basis set. The calculated structures showed excellent agreement with experimentally determined solid-state structures deposited in the Cambridge Crystallographic Data Centre (CCDC). Full vibrational analyses enabled the determination of thermodynamic properties, including Gibbs energies. For the neutral ground states, we calculated dipole and quadrupole moments, dipole polarizabilities, zero-point vibrational energies, and entropic contributions. Adiabatic ionization energies and electron affinities were obtained from optimized cationic and anionic geometries and used to derive molecular electronegativities, chemical hardnesses, and electrophilicity indices. Reaction Gibbs energies for ionization and reduction were converted into absolute oxidation and reduction potentials. To improve accuracy, we additionally employed the highly correlated DLPNO-CCSD(T) method for ionization energies and electron affinities in water. Finally, the electronic and global properties of biologically relevant protonated forms nicotinium, cotinium, caffeinium, theophyllinium, and theobrominium were investigated, providing a description of these compounds in aqueous solution. This approach enabled comparison of their structural, thermodynamic, electronic, and redox properties across the investigated molecular series. In addition to the implicit Conductor-like Polarizable Continuum Model (CPCM), an explicit solvation approach involving several water molecules was also tested for the nicotine-water aggregate.

PMID 42943697
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PubMedThe journal of physical chemistry letters2026-10-23

Predicting Aqueous Solubility of Pharmaceutical Cocrystals Using Constant Chemical Potential Enhanced Sampling Simulations.

Neha, Bjelobrk Zoran Z, Karmakar Tarak T

We present an integrated molecular simulation framework that combines molecular dynamics, enhanced sampling, and constant chemical potential simulations to uncover growth and dissolution mechanisms of molecular cocrystals and predict equilibrium solubility, using the theophylline-aspirin (THE-ASP) cocrystal as a prototypical system. Solubility is determined by sampling the growth and dissolution of ASP and THE molecules at a dimeric kink site on the crystal surface and computing the free-energy differences between their dissolved and crystalline states as a function of solution composition. These free-energy differences are interpreted as effective chemical potentials of the respective molecular species, and the solubility is identified as the solution composition at which the sum of the effective chemical potentials of ASP and THE equals zero. To address the large conformational and orientational freedom inherent to these molecules, we introduce collective variables that incorporate atomic density, molecular orientation, and solvent coordination, which, when used in Well-tempered Metadynamics simulations, enable efficient sampling of growth and dissolution processes and the calculation of well-converged free-energy surfaces. The calculated free energy profiles reveal asymmetric thermodynamic driving forces, with aspirin favoring incorporation into the crystal and theophylline preferentially stabilizing in solution, providing molecular-level insight into cocrystal growth dynamics. The predicted equilibrium solubility of the THE-ASP cocrystal, χ* = 0.00063 ± 0.00014, lies between the reported aqueous solubilities of the individual components (ASP ≈ (3-5) × 10-4; THE ≈ (6-8) × 10-4 at 25 °C).

PMID 42917161
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PubMedForensic science international2026-10-23

Physicochemical and chemometric profiling of counterfeit Captagon tablets for seizure comparison and forensic intelligence.

Alabdalla Mahmoud A MA, As'ad Abdelqader S AS

Counterfeit Captagon tablets trafficked throughout the Near and Middle East rarely contain the original active ingredient, fenethylline. Instead, they commonly contain amphetamine and pharmacologically active adulterants. Whether tablet color and logo/shape reflect the underlying chemical profile remains unclear. A Primary Dataset of 50 tablets and an Independent Comparison Dataset of 31 tablets, derived from different submissions within a six-seizure collection from Jordan, were evaluated alongside case-level adulterant records covering 651 submitted tablets. Physical characteristics and semiquantitative gas chromatography-mass spectrometry profiles, expressed as normalized chromatographic peak-area percentages, were examined using correlation analysis, principal component analysis, hierarchical cluster analysis, one-way analysis of variance, Tukey post hoc comparisons, Kruskal-Wallis analysis, and a laboratory-prefix sensitivity analysis. The multivariate analyses showed substantial overlap among color and logo/shape groups. In the Primary Dataset, diphenhydramine normalized peak-area percentage differed among logo/shape categories (F(3, 43) = 8.80, p < 0.001, η² = 0.38), although 62% of the variance remained unexplained and the distributions overlapped. Tukey, Kruskal-Wallis (H = 17.95, p < 0.001), and laboratory-prefix sensitivity analyses supported the association. Caffeine, theophylline, and acetaminophen occurred in all six seizure cases, while several constituents differed between the tablet datasets. Tablet color did not provide a useful indication of chemical profile. Logo/shape showed a dataset-specific association with diphenhydramine, but group overlap and unavailable logo information for the comparison dataset precluded predictive or externally validated classification. Physical documentation may complement, but cannot replace, instrumental chemical profiling in forensic seizure comparison.

PMID 42913084
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PubMedToxicology and applied pharmacology2026-10-22

Estimation of respiration rate from nonclinical telemetry ECG data.

Sindhu Kavyakantha Remakanthakurup KR, Hotek Julia C JC, Ferraro Jude W JW, Port Russell G RG et al.

Assays to assess respiratory function are included in the ICH S7A guidance for Safety Pharmacology, which identifies the core in vivo studies required to evaluate safety prior to First in Human (FIH) dosing. This requirement is most commonly met using dedicated stand-alone respiratory assays that require additional studies and increased resources. More importantly, the demonstrated transitional value of dedicated respiratory endpoints to predict risk and improve FIH safety is lacking. As such, alternative approaches that utilize commonly collected signals from cardiovascular assessment studies, such as electrocardiograms (ECG), to calculate respiration rate (RespRate) as a biomarker of potential adverse effects are becoming increasingly relevant. In this study, we implement three algorithms developed to estimate ECG-derived RespRate (EDR) in humans on preclinical ECG data collected from dogs. We then compare EDR to the benchmark direct measure of RespRate derived from telemetry intra-thoracic pressure (ITP) sensors in 19 recordings. EDR obtained using the moment-based and principal component-based algorithms was not significantly different from the benchmark, based on a TOST (two one-sided tests) analysis with an equivalence margin of five breaths/min, in 100% and 89% of animals respectively. Furthermore, in a positive control study administering Theophylline, the PCA method detected a drug-induced increase in RespRate also present in the ITP data. Thus, EDR may provide a potential alternative to stand-alone respiratory assays, but further evaluation across a broader range of respiration changes, subjects, and ECG hardware is needed to establish the robustness of these algorithms.

PMID 42906710
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